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166_5_42727397 Dupes Run TOTOPOL

Structure Data

Name

166_5_42727397

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

22.557

UC volume (Å³)

7979.770

avg. TD₁₀

804

Lattice Parameters

20.270

22.426

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 50 64 93 140 185 224 271 327 392 468 544
VS T1	4.4.4.6.10_{2}.0
CS T2	1 4 9 16 27 46 74 104 133 164 203 257 323 396 463 523
VS T2	4.4.4.6.6.8
CS T3	1 4 11 22 34 51 80 116 151 192 238 292 355 420 482 545
VS T3	4.10_{2}.6.8_{2}.8.8_{2}
CS T4	1 4 5 8 20 44 66 86 114 158 218 274 320 364 426 514
VS T4	3.4.3.8.3.8
CS T5	1 4 6 13 27 44 65 99 130 174 223 273 326 385 457 537
VS T5	3.8.3.8.3.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_42727397_bgbmin.cif
# energy = 0.707888
#FD = 22.56 T-atoms/1000 Angstroms^3

_cell_length_a           20.2701
_cell_length_b           20.2701
_cell_length_c           22.4258
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47245 0.38255 0.00004
O O_11_1 0.43204 0.43204 0.00000
O O_11_2 0.56483 0.43517 0.02595
O O_12_1 0.28959 0.40622 0.00605
O O_13_1 0.49019 0.37878 -0.06920
Si Si2 0.23144 0.31603 0.03333
O O_22_1 0.25905 0.25905 0.00000
O O_22_2 0.14409 0.28818 0.01208
O O_24_1 0.21700 0.30469 0.10902
Si Si3 0.33400 0.53112 0.09608
O O_33_1 0.33333 0.52342 0.16667
O O_33_2 0.38000 0.62000 0.07906
O O_33_3 0.24642 0.49283 0.07290
Si Si4 0.40360 0.36744 0.16666
O O_44_1 0.33333 0.38165 0.16667
O O_45_1 0.43910 0.34378 0.11037
O O_45_2 0.28642 0.25639 0.11351
Si Si5 0.36430 0.25684 0.10500
O O_55_1 0.33333 0.22508 0.16667
O O_55_2 0.37352 0.18676 0.07872

_iza_sc_Energy_eV_TO2 = 0.707888

_iza_sc_FrameworkDensity = 22.557125

_iza_sc_avgTD10 = 803.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 50 64 93 140 185 224 271 327 392 468 544 
1 4 11 22 34 51 80 116 151 192 238 292 355 420 482 545 
1 4 9 16 27 46 74 104 133 164 203 257 323 396 463 523 
1 4 6 13 27 44 65 99 130 174 223 273 326 385 457 537 
1 4 5 8 20 44 66 86 114 158 218 274 320 364 426 514

loop_
_iza_sc_VertexSymbols
4.4.4.6.10_{2}.0
4.10_{2}.6.8_{2}.8.8_{2}
4.4.4.6.6.8
3.8.3.8.3.8
3.4.3.8.3.8

#MMJT_TO_anneal_parms 47 20.270061434 22.425803013 0.472451551 0.382548246 0.000043538 0.231443189 0.316029252 0.033330756 0.333996204 0.531117788 0.096075046 0.403601928 0.367444293 0.166662647 0.364301542 0.256839351 0.105004585 0.432039517 0.435169542 0.025954543 0.289585455 0.406223639 0.006047847 0.490192627 0.378778342 -0.069196191 0.259047367 0.288183779 0.012076212 0.217001566 0.304687928 0.109015324 0.523423422 0.620003320 0.079056420 0.492832661 0.072902016 0.381646342 0.439097124 0.343781414 0.110370888 0.286423186 0.256385662 0.113506102 0.225075743 0.186761018 0.078721402 0.707888115
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 20 3
# 2 20 2
# 2 34 2
# 2 35 2
# 3 20 3
# 3 0 4
# 3 20 4
# 4 20 4
# 4 37 4